(4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 780717
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3cn(nc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H27N5O2/c1-19-8-10-23-16-7-9-22(13-15(16)4-6-18(23)25)17(24)5-3-14-11-20-21(2)12-14/h3,5,11-12,15-16,19H,4,6-10,13H2,1-2H3/b5-3+/t15-,16+/m0/s1
• InChIKey: MJUITOSBXPEPPZ-KADIJHKTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8155696
• LogD (pH = 7.4): -2.7641623
• Log P: -0.63478225
• 摩尔折射率: 108.6657 cm^3
• 极化性: 37.00988 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.55
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5